MMsINC Database Search


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MMsINC code: MMs00849459

Type: Neutral
Formula: C₁₉H₁₇N₄+

SMILES:

[nH+]1c2n(c(Nc3ccccc3)c1-c1ncccc1)C(=CC=C2)C

InChI:

InChI=1/C19H16N4/c1-14-8-7-12-17-22-18(16-11-5-6-13-20-16)19(23(14)17)21-15-9-3-2-4-10-15/h2-13,21H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0395 kcal/mol

Physical Properties
Molecular Weight: 301.373 g/mol	logS: -3.93491	SlogP: 3.9954	Reactive groups: 0

Topological Properties
Globularity: 0.100599	Sterimol/B1: 3.00711	Sterimol/B2: 3.74373	Sterimol/B3: 4.06176
Sterimol/B4: 7.83009	Sterimol/L: 13.4649

Surface and Volume Properties
Accessible surface: 533.315	Positive charged surface: 345.84	Negative charged surface: 187.475	Volume: 305.5
Hydrophobic surface: 472.51	Hydrophilic surface: 60.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00849460
CHEMDIV-ZINC00319876